应用于碱卤化物固体的通用状态方程

提出一种能精确考虑固体结合能的通用状态方程,并且在高压和膨胀区域都具有正确的行为,不会出现物理上不正确的振荡现象.将新方程与文献中的典型方程应用于15种碱金属卤化物和一种碱土金属氧化物,结果表明新方程在给出正确结合能数据的同时,能够很好地拟合实验压缩数据.由Vinet方程和Morse方程定出的参数随数据范围变化很明显,新方程定出的参数随数据范围变化不明显.新方程的通用性优于Vinet方程和Morse方程. 关键词： 固体 通用状态方程 结合能 碱金属卤化物     

200 GPa压力范围内铝和铜的等熵压缩线计算

 将冲击Hugoniot线作为Grüneisen物态方程的参考线，以冲击的初始状态为参考状态，推导得到线性和二次曲线表示的冲击绝热线所对应的等熵压缩线方程，计算了200 GPa压力范围内铝和铜两种材料的等熵压缩线，并且计算了以Hugoniot关系为基础的Appy经验物态方程导出的等熵压缩线。计算结果表明，以Appy经验物态方程导出的等熵压缩线与以线性冲击绝热线导出的等熵压缩线接近，在200 GPa压力范围内两者相差不到1.5%。将计算得到的铝的等熵压缩线与美国Sandia实验室ICE实验Z864数据进行了比较，由线性Hugoniot得到的等熵压缩线与实验数据相差不到1%，由Appy经验物态方程得到的等熵线与实验数据几乎重合，说明在200 GPa压力范围内，以Appy物态方程和以线性Hugoniot为参考来计算的等熵压缩线有较高的精度。     

四参数普适物态方程

多种材料的拉格朗日体模量都符合对压强展开到二阶项的关系。以此为基础,建立了一种四参数物态方程,比三参数物态方程适用压力宽、拟合精度高、外推性能好。方程参数关联一、二、三阶导数,根据Hugoniot方程与等熵方程的导数关系,可以检验动高压与静高压实验数据是否相互适合。方程以统一形式表述冲击、等熵和等温压缩状态,适用于多种材料、全压力区,是一种普适物态方程。公式简单、运算方便,克服了传统的四参数物态方程结构复杂、公式冗长以及参数间高度关联而失去实用意义的缺陷。     

160 GPa压力范围内重新标定的红宝石压标

 在同一理论框架内,基于冲击Hugoniot和热力学参数计算了Al、Cu、W、 Au、Pt、Ta、Ag、Mo、Ni、Co和Zn的300 K等温压缩线,并结合现有静高压实验数据,在160 GPa压力范围内重新标定了红宝石压标。所采用的两种红宝石压标形式的标定结果分别为A=1 923.4 GPa、B=9.75和m=1 889.0 GPa、n=5.48,两者具有非常好的自洽性,200 GPa压力范围内确定的压力偏差小于2.1 GPa。基于提出的红宝石压标,重新计算了3组Au等温压缩实验的加载压力。固定等温体模量为167 GPa,重算的实验数据拟合至Vinet物态方程所得等温体模量对压力的一阶偏导为5.95,与超声实验数据非常吻合。     

用于预测疏松材料冲击压缩特性的热力学模型

 在一定的假设条件下，从基本的热力学关系出发，导出了一个新的物态方程表达式。利用这一新形式特态方程所建立的热力学模型，可预测疏松材料的冲击压缩行为。以低、中、高冲击阻抗的铝、铜和钨为示例，将本模型的理论计算曲线与实验冲击压缩数据比较，表明本模型的在宽广的压力范围内具有良好的普活性；对不同初妈密度，疏松材料的冲击压缩行为均显示出较为满意的理论经历测能力；与现有的其它疏松材料物态方程模型相比，本模型在理论上和实际应用中均具有较大的优越性。     

一种适用于各向异性材料的修正PUFF物态方程

给出一种适用于各向异性材料的修正PUFF物态方程,既能体现各向异性材料在压缩和膨胀过程中材料体积变化的非线性特征,又能反映材料的各向异性强度效应.以正交各向异性材料二维碰撞问题和X射线辐照下的二维热击波为例,利用有限元方法编写程序进行数值模拟,对根据传统PUFF物态方程和修正PUFF物态方程计算得到的平均正应力值作对比研究,结果表明,低压和拉伸状态下二者存在明显差异,在高压下二者趋于一致.     

两种状态方程参数的计算

在一定程度上,状态方程的形式与外推数据的置信度有直接影响,对于在高压下发生反应的材料,通过外推方式计算其未反应状态具有一定的意义。依据由Vinet以及Parsafar和Mason(简称P-M)等人提出的两种统一状态方程,对以其为等温压缩线的完全状态方程进行了研究。根据对热力学状态量的分析,从热压系数和定容比热入手,对完全状态方程的建立进行了讨论,给出了在已知物质等温线条件下构成状态方程的方法,并推导了Vinet和P-M两种表达式的完全状态方程形式。以几种材料为例,通过实验测量的冲击绝热线和有关参数,采用最小二乘法,对其状态方程进行了拟合。结果表明,由冲击绝热线拟合的状态方程与实验结果相吻合。     

应用于金属固体的四参数通用状态方程

提出一种能精确考虑固体结合能的四参数通用状态方程, 并且在高压和膨胀区域都具有正确的行为, 不会出现物理上不正确的振荡现象. 新方程可以将Vinet方程和普遍化Lennard-Jones (GLJ) 方程作为特例包括于其中. 将新方程与文献中的典型方程应用于32种金属固体, 结果表明新方程在给出正确结合能数据的同时, 能够很好的拟合实验压缩数据. 结果还表明, 多数金属的相互作用具有短程相互作用的性质, 但是结合能较大相互作用的强度较强.     

用5种不同的电子光学软件对微波管电子枪进行模拟计算

 对TWTCAD微机版、工作站版本、EGUN，CAMEO以及Orprogr电子光学软件背景和特点作了一个简单介绍，并利用其模拟计算了11支不同结构的电子枪。将计算得到的导流系数、射程和注腰半径与实验数据列表对比，结果表明：不同电子光学软件计算不同类型电子枪其计算精度也不一样。在导流系数方面，EGUN和Orprogr的计算精度较高，绝对平均误差分别为7.18%和7.4%；在射程方面，TWTCAD的计算精度最高，绝对平均误差为5.69%；在注腰半径方面，Orprogr与实验值偏差较大，绝对平均误差为47.43%，而工作站版本的计算精度最高，绝对误差仅为2.29%。     

螺旋慢波电路高频特性的三维计算模拟

 使用MAFIA软件对螺旋慢波线高频特性进行计算模拟，避免解析理论中的假设处理，提高了计算精度，与实验测试值相比色散特性的平均模拟误差为1%左右，耦合阻抗的平均误差为0.2%左右；并对不同建模方法下的不同模拟方法在计算时间和精度上作了比较，证明了准周期边界条件的模拟方法是一种在实际工程应用上同时满足精度与效率要求的模拟方法。     

Two universal equations of state for solids satisfying the limiting condition at high pressure

In this paper it is shown that the relationship of bulk modulus with pressure, B=f(P), should be linear both at low and high-pressure limiting conditions. Because most of present equations of state (EOS) for solids cannot satisfy such linear relationship at high pressure, a new function f(P) is proposed to satisfy the linearity. By integrating the bulk modulus, an EOS with three parameters and satisfying the quantum-statistics limitation is derived. It is shown that the EOS can be reduced to two-parameter EOS approximately satisfying the limiting condition. By applying the two EOSs and other three typical EOSs to 50 materials, it is concluded that for materials at low and middle-pressure regimes, the limiting condition does not operate, the Baonza EOS gives the best results, but it cannot provide analytic expression for cohesive energy. The Vinet and our second EOSs are slightly inferior, both EOSs can provide analytic expression for cohesive energy, and for materials at high-pressure regimes our second EOS gives the best results. The Holzapfel and our first EOSs give the worst results, although they strictly satisfy the limiting condition. For practical applications, the limiting condition is not important because it only operates as V→0.     

广义Morse流体解析状态方程及对氮的应用

 根据Ross变分微扰理论以及硬球流体Percus-Yevick（PY） 径向分布函数表达式,建立了广义Morse势流体的解析状态方程。与模拟结果的比较一方面证实了广义Morse 势模型的合理性;另一方面表明了解析Ross变分微扰理论的精度相当或略好于非解析的Weeks-Chandler-Anderson （mWCA）理论,而优于复杂的优化超网络链积分方程理论（RHNC）。该解析状态方程被应用于拟合处于环境温度和压强小于1 GPa情形流体氮的实验数据,所得到的势能参数被用于预测高温高密度情形氮流体的压强,预测结果证实,该解析状态方程可以很好地适用于较宽的压强和温度范围。     

Using molecular dynamic simulation data of calcite in a wide pressure range to calculate some of its thermodynamic properties via some universal equations of state

Molecular dynamics, MD, simulation of calcite (CaCO₃) is selected to compare the p-v-T behaviour of some universal equations of state, UEOS, for the temperature range 100 K ≤ T ≤ 800 K, and pressures up to 3000 kbar. The isothermal sets of p-v-T data generated by simulation were each fitted onto some three- and two-parameter EOSs including Parsafar and Mason (PM), Linear Isotherm Regularity (LIR), Birch-Murnaghan (BM), Shanker, Vinet, Baonza and Modified generalized Lennard–Jones (MGLJ) EOSs. It is found that the MD data satisfactorily fit these UEOS with reasonable precision. Some features for a good UEOS criteria such as temperature dependencies of coefficients, pressure deviation, isothermal bulk modulus and its derivative at the zero pressure limit, isobaric thermal expansion, pressure spinodal values and divergence of pseudo critical exponent either near to or far from the spinodal condition, and some regularities for calcite are investigated.     

Equation of state for solids considering cohesive energy and anharmonic effect and its application to MgO

A simple equation of state(EOS) in wide ranges of pressure and temperature is constructed within the MieGrneisen-Debye framework.Instead of the popular Birch-Murnaghan and Vinet EOS,we employ a five-parameter cold energy expression to represent the static EOS term,which can correctly produce cohesive energy without any spurious oscillations in the extreme compression and expansion regions.We developed a Pad’e approximation-based analytic Debye quasiharmonic model with high accuracy which improves the performance of EOS in the low temperature region.The anharmonic effect is taken into account by using a semi-empirical approach.Its reasonability is verified by the fact that the total thermal pressure tends to the lowest-order anharmonic expansion in the literature at low temperature,and tends to ideal-gas limitation at high temperature,which is physically correct.Besides,based on this approach,the anharmonic thermal pressure can be expressed in the Gru¨neisen form,which is convenient for applications.The proposed EOS is used to study the thermodynamic properties of MgO including static and shock compression conditions,and the results are very satisfactory as compared with the experimental data.     

Equation of state for solids with considering cohesive energy and anharmonic effect and its application to MgO

A simple equation of state (EOS) in wide ranges of pressure and temperature is constructed within the Mie-Grüneisen-Debye framework. Instead of the popular Birch-Murnaghan and Vinet EOS, we employ a five-parameter cold energy expression to represent the static EOS term, which can correctly produce cohesive energy without any spurious oscillations in extreme compression and expansion region. We developed a Padé approximation-based analytic Debye quasiharmonic model with high accuracy which improves the performance of EOS in low temperature region. The anharmonic effect is taken into account by using a semi-empirical approach. Its reasonability is verified by the fact that the total thermal pressure tends to the lowest-order anharmonic expansion in the literature at low temperature, and tends to ideal-gas limitation at high temperature, which is physically correct. Besides, based on this approach, the anharmonic thermal pressure can be expressed in the Grüneisen form, which is convenient for applications. The proposed EOS is used to study the thermodynamic properties of MgO including static and shock compression conditions, and the results are very satisfactory as compared with the experimental data.     

氮化硅α，β和γ相的解析状态方程和热物理性质

对固体通用状态方程考虑热效应的Einstein模型进行修正，提出一种利用参考温度下的实验数据计算绝对零度下物质参数的方法，并用于Baonza方程以考虑热效应.结果表明，对于Baonza方程，零温下的参数可以解析地求解出来，常用的热物理量也可以推出解析表达式.将得出的公式用于研究氮化硅α，β和γ相的热物理性质.通过对文献的分析确定了这三种相的方程参数，计算的体积随压强变化和热膨胀系数随温度变化的结果与实验数据符合很好.     

Equation of state of boron subarsenide B12As2 to 47 GPa

Compressibility of boron subarsenide B₁₂As₂ has been studied by synchrotron X-ray diffraction up to 47?GPa at room temperature in a diamond anvil cell using Ne pressure transmitting medium. A fit of experimental p–V data by Vinet equation of state yielded the bulk modulus of 150(4) GPa and its first pressure derivative of 6.4(3). No pressure-induced phase transitions have been observed.     

对爱因斯坦模型的修正及考虑热效应的三个通用状态方程

 对固体考虑热效应的爱因斯坦模型进行了修正。指出考虑热效应的通用状态方程中不应该包含零点振动项，方程参数不应该直接取为参考温度下的实验值V_R，B_R，B′_R和γ^G_R，而应该取为零温下的数值V₀，B₀，B′₀和γ^G₀；提出了一种从V_R，B_R，B′_R和γ^G_R求解V₀，B₀，B′₀和γ^G₀的方法。将提出的方法应用于三个典型的通用状态方程，包括Baonza、mMNH和Vinet方程。数值结果表明，利用相同的实验参数对三个方程解出的参数，以及预测的零压和低压下的热物理性质差异很小，而且都与实验数据符合很好。这些结果表明，在零压和低压下预测热物理性质的精确度不足以用来判断各种通用状态方程的适用性。